Molecular dynamics simulation on diffusion of 13 kinds of small molecules in polyethylene terephthalate

Zhi-Wei Wang; Ping-Li Wang; Chang-Ying Hu

doi:10.1002/pts.911

Molecular dynamics simulation on diffusion of 13 kinds of small molecules in polyethylene terephthalate

Packaging Technology and Science ◽

10.1002/pts.911 ◽

2010 ◽

Vol 23 (8) ◽

pp. 457-469 ◽

Cited By ~ 16

Author(s):

Zhi-Wei Wang ◽

Ping-Li Wang ◽

Chang-Ying Hu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Polyethylene Terephthalate ◽

Dynamics Simulation

Download Full-text

Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c10991 ◽

2021 ◽

Author(s):

Soma Roy ◽

Asfa Ali ◽

Santanu Bhattacharya

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Dynamics Simulation ◽

Library Screening ◽

Simulation Studies ◽

Screening Approach ◽

G Quadruplex ◽

Theoretical Insight ◽

Insight Into

Download Full-text

Molecular dynamics simulation of three plastic additives’ diffusion in polyethylene terephthalate

Food Additives & Contaminants Part A ◽

10.1080/19440049.2017.1310398 ◽

2017 ◽

Vol 34 (6) ◽

pp. 1086-1099 ◽

Cited By ~ 1

Author(s):

Bo Li ◽

Zhi-Wei Wang ◽

Qin-Bao Lin ◽

Chang-Ying Hu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polyethylene Terephthalate ◽

Dynamics Simulation

Download Full-text

Movement of Small Molecules in Lipid Bilayers: Molecular Dynamics Simulation Studies

Biological Membranes ◽

10.1007/978-1-4684-8580-6_8 ◽

1996 ◽

pp. 255-279 ◽

Cited By ~ 7

Author(s):

Terry R. Stouch ◽

Donna Bassolino

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Lipid Bilayers ◽

Dynamics Simulation ◽

Simulation Studies

Download Full-text

Understanding the interactions between tris(pentafluoroethyl)-trifluorophosphate-based ionic liquid and small molecules from molecular dynamics simulation

Science China Chemistry ◽

10.1007/s11426-012-4647-1 ◽

2012 ◽

Vol 55 (8) ◽

pp. 1557-1565 ◽

Cited By ~ 8

Author(s):

XiaoChun Zhang ◽

ZhiPing Liu ◽

XiaoMin Liu

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Dynamics Simulation

Download Full-text

Discovery of small molecules through pharmacophore modeling, docking and molecular dynamics simulation against Plasmodium vivax Vivapain-3 (VP-3)

Heliyon ◽

10.1016/j.heliyon.2018.e00612 ◽

2018 ◽

Vol 4 (5) ◽

pp. e00612 ◽

Cited By ~ 7

Author(s):

Madhu Sudhana Saddala ◽

Pradeepkiran Jangampalli Adi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Plasmodium Vivax ◽

Pharmacophore Modeling ◽

Dynamics Simulation

Download Full-text

Molecular dynamics simulation of the transport of small molecules across a polymer membrane

The Journal of Chemical Physics ◽

10.1063/1.462806 ◽

1992 ◽

Vol 96 (6) ◽

pp. 4699-4704 ◽

Cited By ~ 137

Author(s):

R. M. Sok ◽

H. J. C. Berendsen ◽

W. F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Polymer Membrane ◽

Dynamics Simulation

Download Full-text

Molecular dynamics simulation of gas diffusion behavior in polyethylene terephthalate/aluminium/polyethylene interface

Composite Interfaces ◽

10.1080/09276440.2017.1302733 ◽

2017 ◽

Vol 24 (9) ◽

pp. 915-926 ◽

Cited By ~ 7

Author(s):

Hui Wu ◽

Yong Xin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polyethylene Terephthalate ◽

Gas Diffusion ◽

Dynamics Simulation ◽

Diffusion Behavior

Download Full-text

Molecular Dynamics Simulation of Polymers-Interaction between Polymer and Small Molecules-

Kobunshi ◽

10.1295/kobunshi.53.258 ◽

2004 ◽

Vol 53 (4) ◽

pp. 258-262 ◽

Cited By ~ 2

Author(s):

Mitsuhiro FUKUDA ◽

Yoshinori TAMAI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Dynamics Simulation

Download Full-text

A jump motion of small molecules in glassy polymers: A molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.459083 ◽

1990 ◽

Vol 93 (3) ◽

pp. 2062-2067 ◽

Cited By ~ 115

Author(s):

Hisao Takeuchi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Glassy Polymers ◽

Dynamics Simulation

Download Full-text

Coarse-Grained Molecular Dynamics Simulation of Polyethylene Terephthalate (PET)

Macromolecules ◽

10.1021/ma102084a ◽

2010 ◽

Vol 43 (24) ◽

pp. 10722-10734 ◽

Cited By ~ 27

Author(s):

Qifei Wang ◽

David J. Keffer ◽

Donald M. Nicholson ◽

J. Brock Thomas

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polyethylene Terephthalate ◽

Dynamics Simulation ◽

Coarse Grained ◽

Coarse Grained Molecular Dynamics

Download Full-text